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Int. J. Mol. Sci. 2006, 7(10), 456-468; doi:10.3390/i8200456
Article

Internal Test Sets Studies in a Group of Antimalarials

1
 and 2,*
Received: 1 June 2006; Accepted: 27 October 2006 / Published: 31 October 2006
(This article belongs to the Special Issue Virtual Combinatorial Synthesis and Drug Design)
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Abstract: Topological indices have been applied to build QSAR models for a set of 20 an-timalarial cyclic peroxy cetals. In order to evaluate the reliability of the proposed linearmodels leave-n-out and Internal Test Sets (ITS) approaches have been considered. The pro-posed procedure resulted in a robust and consensued prediction equation and here it isshown why it is superior to the employed standard cross-validation algorithms involvingmultilinear regression models.
Keywords: Internal test sets method; topological indices; linear models; QSAR; statistical validation. Internal test sets method; topological indices; linear models; QSAR; statistical validation.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

De Julián-Ortiz, J.V.; Besalú, E. Internal Test Sets Studies in a Group of Antimalarials. Int. J. Mol. Sci. 2006, 7, 456-468.

AMA Style

De Julián-Ortiz JV, Besalú E. Internal Test Sets Studies in a Group of Antimalarials. International Journal of Molecular Sciences. 2006; 7(10):456-468.

Chicago/Turabian Style

De Julián-Ortiz, J. V.; Besalú, E. 2006. "Internal Test Sets Studies in a Group of Antimalarials." Int. J. Mol. Sci. 7, no. 10: 456-468.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert